#------------------------------------------------------------------------------
#$Date: 2019-11-10 19:49:32 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/60/4516069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4516069
loop_
_publ_author_name
'Peng, Yan'
'Mereacre, Valeriu'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Butterfly M₂IIIEr₂ (MIII = Fe
 and Al) SMMs: Synthesis, Characterization, and Magnetic Properties.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              6360
_journal_page_last               6368
_journal_paper_doi               10.1021/acsomega.8b00550
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C68 H72 Er2 Fe2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Er2 Fe2 N6 O18'
_chemical_formula_weight         1761.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.926(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6269(7)
_cell_length_b                   10.5683(3)
_cell_length_c                   24.3695(5)
_cell_measurement_reflns_used    16610
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      2.6830
_cell_volume                     7345.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   48.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  -77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   88.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   87.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   48.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   60.00   1.0000   12.7100
omega____ theta____ kappa____ phi______ frames
    -       18.2972  178.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0033820000
_diffrn_orient_matrix_UB_12      0.0594740000
_diffrn_orient_matrix_UB_13      -0.0132405000
_diffrn_orient_matrix_UB_21      0.0029491000
_diffrn_orient_matrix_UB_22      0.0308089000
_diffrn_orient_matrix_UB_23      0.0259235000
_diffrn_orient_matrix_UB_31      0.0244615000
_diffrn_orient_matrix_UB_32      0.0045226000
_diffrn_orient_matrix_UB_33      -0.0023929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.012
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.000059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0138P)²+10.2941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7791
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b00550_si_002.cif
_cod_data_source_block           yp1-fe2er2
_cod_database_code               4516069
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Fe2Er2O40C100N20
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.655
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Er1 Er 0.29730(2) 0.56034(2) 0.42950(2) 0.02003(4) Uani 1 1 d .
Fe1 Fe 0.24101(2) 0.84158(3) 0.44761(2) 0.01940(8) Uani 1 1 d .
O1 O 0.29299(6) 0.73655(15) 0.48975(6) 0.0199(3) Uani 1 1 d D
H1 H 0.3167(8) 0.773(2) 0.4981(10) 0.024 Uiso 1 1 d DR
N1 N 0.22295(7) 0.42877(19) 0.39716(8) 0.0260(4) Uani 1 1 d .
C1 C 0.18316(9) 0.5159(3) 0.37997(11) 0.0347(6) Uani 1 1 d .
H1A H 0.163355 0.526278 0.411028 0.042 Uiso 1 1 calc R
H1B H 0.163594 0.477125 0.348960 0.042 Uiso 1 1 calc R
C2 C 0.19938(9) 0.6443(2) 0.36258(10) 0.0326(6) Uani 1 1 d .
H2A H 0.211170 0.638321 0.325647 0.039 Uiso 1 1 calc R
H2B H 0.172667 0.704104 0.360285 0.039 Uiso 1 1 calc R
O2 O 0.23519(5) 0.68951(15) 0.40069(6) 0.0231(3) Uani 1 1 d .
C3 C 0.21264(9) 0.3533(2) 0.44581(10) 0.0303(6) Uani 1 1 d .
H3A H 0.237033 0.287495 0.452917 0.036 Uiso 1 1 calc R
H3B H 0.182048 0.310209 0.438231 0.036 Uiso 1 1 calc R
C4 C 0.21119(9) 0.4364(2) 0.49641(10) 0.0276(5) Uani 1 1 d .
H4A H 0.182525 0.489199 0.493106 0.033 Uiso 1 1 calc R
H4B H 0.210550 0.383039 0.529731 0.033 Uiso 1 1 calc R
O3 O 0.25141(5) 0.51462(15) 0.50100(6) 0.0224(3) Uani 1 1 d .
C5 C 0.23357(10) 0.3435(3) 0.35203(10) 0.0346(6) Uani 1 1 d .
H5A H 0.203839 0.309653 0.334029 0.042 Uiso 1 1 calc R
H5B H 0.252255 0.271055 0.367554 0.042 Uiso 1 1 calc R
C6 C 0.26023(9) 0.4085(2) 0.30946(10) 0.0309(6) Uani 1 1 d .
C7 C 0.25643(11) 0.3700(3) 0.25467(11) 0.0427(7) Uani 1 1 d .
H7 H 0.234992 0.305213 0.242517 0.051 Uiso 1 1 calc R
C8 C 0.28398(12) 0.4267(3) 0.21836(11) 0.0496(8) Uani 1 1 d .
H8 H 0.281813 0.401349 0.180824 0.060 Uiso 1 1 calc R
C9 C 0.31461(11) 0.5201(3) 0.23666(10) 0.0430(7) Uani 1 1 d .
H9 H 0.334026 0.560302 0.212163 0.052 Uiso 1 1 calc R
C10 C 0.31670(10) 0.5549(3) 0.29162(10) 0.0347(6) Uani 1 1 d .
H10 H 0.338062 0.619420 0.304321 0.042 Uiso 1 1 calc R
N2 N 0.28974(7) 0.5010(2) 0.32785(8) 0.0287(5) Uani 1 1 d .
O4 O 0.28721(6) 0.91504(15) 0.39968(6) 0.0251(4) Uani 1 1 d .
O5 O 0.33150(6) 0.74272(15) 0.38730(6) 0.0265(4) Uani 1 1 d .
C11 C 0.32015(8) 0.8559(2) 0.37816(9) 0.0230(5) Uani 1 1 d .
C12 C 0.34651(8) 0.9317(2) 0.33881(9) 0.0249(5) Uani 1 1 d .
C13 C 0.38407(9) 0.8791(3) 0.31481(11) 0.0378(7) Uani 1 1 d .
H13 H 0.392819 0.793801 0.322590 0.045 Uiso 1 1 calc R
C14 C 0.40899(11) 0.9501(3) 0.27947(13) 0.0488(8) Uani 1 1 d .
H14 H 0.434425 0.912370 0.262930 0.059 Uiso 1 1 calc R
C15 C 0.39758(10) 1.0748(3) 0.26783(12) 0.0419(7) Uani 1 1 d .
C16 C 0.35965(10) 1.1261(3) 0.29129(11) 0.0387(7) Uani 1 1 d .
H16 H 0.350793 1.211087 0.283166 0.046 Uiso 1 1 calc R
C17 C 0.33437(9) 1.0562(2) 0.32629(11) 0.0325(6) Uani 1 1 d .
H17 H 0.308423 1.093612 0.341954 0.039 Uiso 1 1 calc R
C18 C 0.42631(12) 1.1533(4) 0.23103(15) 0.0671(11) Uani 1 1 d .
H18A H 0.434129 1.234648 0.248825 0.101 Uiso 1 1 calc GR
H18B H 0.408131 1.168060 0.195677 0.101 Uiso 1 1 calc GR
H18C H 0.455243 1.107983 0.224792 0.101 Uiso 1 1 calc GR
O6 O 0.31880(6) 0.58732(16) 0.58888(6) 0.0262(4) Uani 1 1 d .
O7 O 0.34897(6) 0.52136(16) 0.51137(6) 0.0269(4) Uani 1 1 d .
C19 C 0.35006(8) 0.5331(2) 0.56232(9) 0.0237(5) Uani 1 1 d .
C20 C 0.39213(9) 0.4829(2) 0.59595(9) 0.0258(5) Uani 1 1 d .
C21 C 0.41640(10) 0.3807(3) 0.57634(11) 0.0381(7) Uani 1 1 d .
H21 H 0.404853 0.339321 0.543311 0.046 Uiso 1 1 calc R
C22 C 0.45736(11) 0.3394(3) 0.60501(12) 0.0451(8) Uani 1 1 d .
H22 H 0.472954 0.267336 0.592089 0.054 Uiso 1 1 calc R
C23 C 0.47614(10) 0.4004(3) 0.65198(12) 0.0417(7) Uani 1 1 d .
C24 C 0.45132(10) 0.5015(3) 0.67127(11) 0.0408(7) Uani 1 1 d .
H24 H 0.463396 0.544582 0.703651 0.049 Uiso 1 1 calc R
C25 C 0.40940(9) 0.5408(2) 0.64433(10) 0.0322(6) Uani 1 1 d .
H25 H 0.392366 0.608015 0.659134 0.039 Uiso 1 1 calc R
C26 C 0.52271(11) 0.3585(4) 0.68033(15) 0.0660(11) Uani 1 1 d .
H26A H 0.530755 0.412162 0.712549 0.099 Uiso 1 1 calc GR
H26B H 0.547114 0.365921 0.654669 0.099 Uiso 1 1 calc GR
H26C H 0.520397 0.270206 0.692122 0.099 Uiso 1 1 calc GR
O8 O 0.32583(6) 0.34709(16) 0.42614(7) 0.0270(4) Uani 1 1 d .
O9 O 0.37418(6) 0.49803(15) 0.40371(6) 0.0257(4) Uani 1 1 d .
C27 C 0.36617(8) 0.3833(2) 0.41476(9) 0.0236(5) Uani 1 1 d .
C28 C 0.40507(8) 0.2887(2) 0.41426(9) 0.0255(5) Uani 1 1 d .
C29 C 0.40029(10) 0.1689(2) 0.43601(11) 0.0368(6) Uani 1 1 d .
H29 H 0.372413 0.147293 0.452360 0.044 Uiso 1 1 calc R
C30 C 0.43573(11) 0.0804(3) 0.43419(13) 0.0438(7) Uani 1 1 d .
H30 H 0.431930 -0.001090 0.449628 0.053 Uiso 1 1 calc R
C31 C 0.47654(10) 0.1085(3) 0.41033(13) 0.0427(7) Uani 1 1 d .
C32 C 0.48154(10) 0.2288(3) 0.38906(13) 0.0456(8) Uani 1 1 d .
H32 H 0.509451 0.250295 0.372755 0.055 Uiso 1 1 calc R
C33 C 0.44628(9) 0.3184(3) 0.39126(12) 0.0359(6) Uani 1 1 d .
H33 H 0.450457 0.400803 0.376873 0.043 Uiso 1 1 calc R
C34 C 0.51440(13) 0.0088(3) 0.40590(17) 0.0674(11) Uani 1 1 d .
H34A H 0.544434 0.050435 0.401496 0.101 Uiso 1 1 calc GR
H34B H 0.506000 -0.045416 0.373928 0.101 Uiso 1 1 calc GR
H34C H 0.517146 -0.042929 0.439404 0.101 Uiso 1 1 calc GR
N41 N 0.39158(11) 0.8204(3) 0.52329(16) 0.0753(10) Uani 1 1 d .
C41 C 0.41717(13) 0.7484(4) 0.50862(15) 0.0598(10) Uani 1 1 d .
C42 C 0.44982(13) 0.6529(4) 0.48811(18) 0.0850(14) Uani 1 1 d .
H42A H 0.448821 0.575461 0.510104 0.128 Uiso 1 1 calc GR
H42B H 0.481787 0.686883 0.491315 0.128 Uiso 1 1 calc GR
H42C H 0.440312 0.633566 0.449427 0.128 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Er1 N1 121.28(6) . .
O1 Er1 N2 141.98(6) . .
O1 Er1 O5 71.62(5) . .
O1 Er1 O7 71.61(5) . .
O1 Er1 O8 142.27(5) . .
O1 Er1 O9 117.85(5) . .
O2 Er1 O1 69.20(5) . .
O2 Er1 N1 68.60(6) . .
O2 Er1 O3 83.13(5) . .
O2 Er1 N2 81.40(6) . .
O2 Er1 O5 74.30(6) . .
O2 Er1 O7 139.03(5) . .
O2 Er1 O8 143.33(6) . .
O2 Er1 O9 140.73(5) . .
O3 Er1 O1 68.73(5) . .
O3 Er1 N1 67.41(6) . .
O3 Er1 N2 132.28(6) . .
O3 Er1 O5 139.23(5) . .
O3 Er1 O7 71.95(5) . .
O3 Er1 O8 92.65(5) . .
O3 Er1 O9 136.13(5) . .
N2 Er1 N1 64.90(6) . .
O5 Er1 N1 130.04(6) . .
O5 Er1 N2 77.72(6) . .
O5 Er1 O9 72.48(5) . .
O7 Er1 N1 125.80(6) . .
O7 Er1 N2 139.16(6) . .
O7 Er1 O5 104.15(6) . .
O7 Er1 O9 70.33(5) . .
O8 Er1 N1 76.13(6) . .
O8 Er1 N2 74.72(6) . .
O8 Er1 O5 125.42(5) . .
O8 Er1 O7 71.46(6) . .
O8 Er1 O9 54.46(5) . .
O9 Er1 N1 120.74(6) . .
O9 Er1 N2 71.64(6) . .
O1 Fe1 O1 77.33(7) 7_566 .
O2 Fe1 O1 82.60(6) . .
O2 Fe1 O1 94.68(6) . 7_566
O2 Fe1 O4 90.28(7) . .
O2 Fe1 O6 91.25(7) . 7_566
O3 Fe1 O1 82.58(6) 7_566 7_566
O3 Fe1 O1 93.63(7) 7_566 .
O3 Fe1 O2 175.77(7) 7_566 .
O3 Fe1 O4 91.70(7) 7_566 .
O3 Fe1 O6 92.07(7) 7_566 7_566
O4 Fe1 O1 166.44(7) . 7_566
O4 Fe1 O1 90.84(6) . .
O4 Fe1 O6 100.27(7) . 7_566
O6 Fe1 O1 92.25(6) 7_566 7_566
O6 Fe1 O1 167.36(7) 7_566 .
Er1 O1 H1 116.7(18) . .
Fe1 O1 Er1 101.36(7) 7_566 .
Fe1 O1 Er1 100.81(6) . .
Fe1 O1 Fe1 102.67(7) 7_566 .
Fe1 O1 H1 115.7(19) . .
Fe1 O1 H1 117.2(18) 7_566 .
C1 N1 Er1 109.78(14) . .
C3 N1 Er1 105.03(14) . .
C3 N1 C1 110.9(2) . .
C5 N1 Er1 109.66(15) . .
C5 N1 C1 111.6(2) . .
C5 N1 C3 109.64(19) . .
N1 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
N1 C1 C2 112.8(2) . .
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
C1 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
O2 C2 C1 110.2(2) . .
O2 C2 H2A 109.6 . .
O2 C2 H2B 109.6 . .
Fe1 O2 Er1 106.37(7) . .
C2 O2 Er1 119.98(14) . .
C2 O2 Fe1 132.89(15) . .
N1 C3 H3A 109.4 . .
N1 C3 H3B 109.4 . .
N1 C3 C4 111.1(2) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
C3 C4 H4A 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
O3 C4 C3 108.90(19) . .
O3 C4 H4A 109.9 . .
O3 C4 H4B 109.9 . .
Fe1 O3 Er1 106.16(7) 7_566 .
C4 O3 Er1 124.87(13) . .
C4 O3 Fe1 123.09(13) . 7_566
N1 C5 H5A 109.1 . .
N1 C5 H5B 109.1 . .
N1 C5 C6 112.6(2) . .
H5A C5 H5B 107.8 . .
C6 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
C7 C6 C5 121.7(3) . .
N2 C6 C5 116.3(2) . .
N2 C6 C7 121.9(3) . .
C6 C7 H7 120.3 . .
C8 C7 C6 119.3(3) . .
C8 C7 H7 120.3 . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.5(2) . .
C9 C8 H8 120.3 . .
C8 C9 H9 120.7 . .
C8 C9 C10 118.6(3) . .
C10 C9 H9 120.7 . .
C9 C10 H10 118.6 . .
N2 C10 C9 122.8(3) . .
N2 C10 H10 118.6 . .
C6 N2 Er1 120.13(16) . .
C6 N2 C10 117.9(2) . .
C10 N2 Er1 121.86(17) . .
C11 O4 Fe1 126.75(15) . .
C11 O5 Er1 136.39(15) . .
O4 C11 C12 115.4(2) . .
O5 C11 O4 125.5(2) . .
O5 C11 C12 119.0(2) . .
C13 C12 C11 120.5(2) . .
C13 C12 C17 118.5(2) . .
C17 C12 C11 121.0(2) . .
C12 C13 H13 119.8 . .
C12 C13 C14 120.3(3) . .
C14 C13 H13 119.8 . .
C13 C14 H14 119.3 . .
C15 C14 C13 121.3(3) . .
C15 C14 H14 119.3 . .
C14 C15 C18 120.9(3) . .
C16 C15 C14 118.0(2) . .
C16 C15 C18 121.1(3) . .
C15 C16 H16 119.4 . .
C17 C16 C15 121.3(3) . .
C17 C16 H16 119.4 . .
C12 C17 H17 119.7 . .
C16 C17 C12 120.6(2) . .
C16 C17 H17 119.7 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 O6 Fe1 123.30(14) . 7_566
C19 O7 Er1 140.16(16) . .
O6 C19 C20 116.47(19) . .
O7 C19 O6 126.0(2) . .
O7 C19 C20 117.5(2) . .
C21 C20 C19 119.3(2) . .
C25 C20 C19 121.5(2) . .
C25 C20 C21 119.0(2) . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.9(3) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.2 . .
C23 C22 C21 121.6(3) . .
C23 C22 H22 119.2 . .
C22 C23 C24 117.8(3) . .
C22 C23 C26 120.4(3) . .
C24 C23 C26 121.8(3) . .
C23 C24 H24 119.3 . .
C25 C24 C23 121.3(3) . .
C25 C24 H24 119.3 . .
C20 C25 H25 119.8 . .
C24 C25 C20 120.3(2) . .
C24 C25 H25 119.8 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O8 Er1 92.45(14) . .
C27 O9 Er1 91.14(13) . .
O8 C27 Er1 60.22(12) . .
O8 C27 C28 119.4(2) . .
O9 C27 Er1 61.58(12) . .
O9 C27 O8 121.3(2) . .
O9 C27 C28 119.3(2) . .
C28 C27 Er1 172.94(16) . .
C29 C28 C27 120.7(2) . .
C29 C28 C33 118.6(2) . .
C33 C28 C27 120.8(2) . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.6(3) . .
C30 C29 H29 119.7 . .
C29 C30 H30 119.4 . .
C31 C30 C29 121.2(3) . .
C31 C30 H30 119.4 . .
C30 C31 C32 118.2(3) . .
C30 C31 C34 121.0(3) . .
C32 C31 C34 120.8(3) . .
C31 C32 H32 119.6 . .
C31 C32 C33 120.9(3) . .
C33 C32 H32 119.6 . .
C28 C33 C32 120.5(3) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N41 C41 C42 178.5(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.3813(16) .
Er1 N1 2.607(2) .
Er1 O2 2.3030(15) .
Er1 O3 2.3212(15) .
Er1 N2 2.5464(19) .
Er1 O5 2.4298(16) .
Er1 O7 2.4148(16) .
Er1 O8 2.4009(16) .
Er1 O9 2.4309(16) .
Fe1 O1 2.0588(16) .
Fe1 O1 2.0530(15) 7_566
Fe1 O2 1.9710(16) .
Fe1 O3 1.9694(16) 7_566
Fe1 O4 1.9955(15) .
Fe1 O6 2.0064(16) 7_566
O1 H1 0.79(2) .
N1 C1 1.496(3) .
N1 C3 1.480(3) .
N1 C5 1.474(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.506(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 O2 1.407(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.517(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 O3 1.414(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.506(4) .
C6 C7 1.391(3) .
C6 N2 1.344(3) .
C7 H7 0.9500 .
C7 C8 1.373(4) .
C8 H8 0.9500 .
C8 C9 1.370(4) .
C9 H9 0.9500 .
C9 C10 1.385(3) .
C10 H10 0.9500 .
C10 N2 1.348(3) .
O4 C11 1.280(3) .
O5 C11 1.254(3) .
C11 C12 1.501(3) .
C12 C13 1.384(3) .
C12 C17 1.389(3) .
C13 H13 0.9500 .
C13 C14 1.386(4) .
C14 H14 0.9500 .
C14 C15 1.381(4) .
C15 C16 1.380(4) .
C15 C18 1.515(4) .
C16 H16 0.9500 .
C16 C17 1.379(3) .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O6 C19 1.284(3) .
O7 C19 1.246(3) .
C19 C20 1.495(3) .
C20 C21 1.391(3) .
C20 C25 1.382(3) .
C21 H21 0.9500 .
C21 C22 1.383(4) .
C22 H22 0.9500 .
C22 C23 1.382(4) .
C23 C24 1.388(4) .
C23 C26 1.514(4) .
C24 H24 0.9500 .
C24 C25 1.381(4) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O8 C27 1.270(3) .
O9 C27 1.267(3) .
C27 C28 1.498(3) .
C28 C29 1.383(3) .
C28 C33 1.385(3) .
C29 H29 0.9500 .
C29 C30 1.384(4) .
C30 H30 0.9500 .
C30 C31 1.381(4) .
C31 C32 1.385(4) .
C31 C34 1.522(4) .
C32 H32 0.9500 .
C32 C33 1.388(4) .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N41 C41 1.136(5) .
C41 C42 1.490(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N41 0.79(2) 2.24(2) 3.004(3) 164(3) yes
